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	hartrees
Energy at 0K	-270.871082
Energy at 298.15K
HF Energy	-270.871082
Nuclear repulsion energy	258.673667

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3211	3064	3.23
2	A₁	3199	3053	57.78
3	A₁	3168	3024	4.41
4	A₁	3161	3017	6.82
5	A₁	1651	1576	2.58
6	A₁	1563	1492	11.44
7	A₁	1486	1418	6.69
8	A₁	1295	1236	1.07
9	A₁	1198	1144	2.16
10	A₁	971	927	2.96
11	A₁	917	876	0.84
12	A₁	857	818	0.18
13	A₁	445	425	0.24
14	A₂	989	944	0.00
15	A₂	840	801	0.00
16	A₂	754	720	0.00
17	A₂	567	541	0.00
18	A₂	149	143	0.00
19	B₁	1005	959	0.00
20	B₁	979	935	0.26
21	B₁	767	732	1.64
22	B₁	649	620	87.62
23	B₁	514	491	47.69
24	B₁	288	275	0.00
25	B₂	3202	3056	47.58
26	B₂	3185	3039	19.72
27	B₂	3162	3018	5.70
28	B₂	1664	1588	9.60
29	B₂	1496	1428	4.63
30	B₂	1422	1357	0.01
31	B₂	1316	1256	0.01
32	B₂	1253	1196	1.39
33	B₂	983	938	4.70
34	B₂	908	867	1.25
35	B₂	418	399	0.27
36	B₂	54i	51i	9.94

Atom	y (Å)	z (Å)
C1	0.000	1.606
C2	1.259	1.019
C3	-1.259	1.019
C4	1.565	-0.377
C5	-1.565	-0.377
C6	0.724	-1.445
C7	-0.724	-1.445
H8	0.000	2.694
H9	2.109	1.692
H10	-2.109	1.692
H11	2.626	-0.612
H12	-2.626	-0.612
H13	1.187	-2.427
H14	-1.187	-2.427

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14
C1		1.3891	1.3891	2.5262	2.5262	3.1354	3.1354	1.0880	2.1109	2.1109	3.4376	3.4376	4.2037	4.2037
C2	1.3891		2.5178	1.4294	3.1498	2.5208	3.1626	2.0954	1.0843	3.4346	2.1283	4.2136	3.4462	4.2256
C3	1.3891	2.5178		3.1498	1.4294	3.1626	2.5208	2.0954	3.4346	1.0843	4.2136	2.1283	4.2256	3.4462
C4	2.5262	1.4294	3.1498		3.1291	1.3582	2.5255	3.4469	2.1397	4.2163	1.0873	4.1973	2.0836	3.4310
C5	2.5262	3.1498	1.4294	3.1291		2.5255	1.3582	3.4469	4.2163	2.1397	4.1973	1.0873	3.4310	2.0836
C6	3.1354	2.5208	3.1626	1.3582	2.5255		1.4488	4.2015	3.4285	4.2268	2.0760	3.4524	1.0856	2.1492
C7	3.1354	3.1626	2.5208	2.5255	1.3582	1.4488		4.2015	4.2268	3.4285	3.4524	2.0760	2.1492	1.0856
H8	1.0880	2.0954	2.0954	3.4469	3.4469	4.2015	4.2015		2.3351	2.3351	4.2222	4.2222	5.2564	5.2564
H9	2.1109	1.0843	3.4346	2.1397	4.2163	3.4285	4.2268	2.3351		4.2182	2.3613	5.2661	4.2203	5.2752
H10	2.1109	3.4346	1.0843	4.2163	2.1397	4.2268	3.4285	2.3351	4.2182		5.2661	2.3613	5.2752	4.2203
H11	3.4376	2.1283	4.2136	1.0873	4.1973	2.0760	3.4524	4.2222	2.3613	5.2661		5.2524	2.3157	4.2231
H12	3.4376	4.2136	2.1283	4.1973	1.0873	3.4524	2.0760	4.2222	5.2661	2.3613	5.2524		4.2231	2.3157
H13	4.2037	3.4462	4.2256	2.0836	3.4310	1.0856	2.1492	5.2564	4.2203	5.2752	2.3157	4.2231		2.3746
H14	4.2037	4.2256	3.4462	3.4310	2.0836	2.1492	1.0856	5.2564	5.2752	4.2203	4.2231	2.3157	2.3746

Number	Element	Mulliken
1	C	-0.162
2	C	-0.246
3	C	-0.246
4	C	-0.178
5	C	-0.178
6	C	-0.215
7	C	-0.215
8	H	0.207
9	H	0.204
10	H	0.204
11	H	0.206
12	H	0.206
13	H	0.206
14	H	0.206

All results from a given calculation for C₇H₇ (cycloheptatrienyl radical)

using model chemistry: mPW1PW91/6-311G*

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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<r²>	185.216
(<r²>)^1/2	13.609

All results from a given calculation for C7H7 (cycloheptatrienyl radical)

using model chemistry: mPW1PW91/6-311G*

States and conformations

All results from a given calculation for C₇H₇ (cycloheptatrienyl radical)